主催: 日本エネルギー学会, 石炭科学部会, コークス工学研究部会, 重質油部会
会議名: 第57回石炭科学会議
開催地: オンライン開催
開催日: 2020/10/27 - 2020/10/28
p. 50-51
Two kinds of asphaltene molecular aggregation models (MD1 and MD2) were constructed by molecular dynamics (MD) simulation and evaluated by X-ray scattering simulation. MD1 and MD2 were constructed using model molecules determined by average molecular structure analysis and ultrahigh resolution mass spectrometry,respectively. The results of X-ray scattering simulation corresponded to the chemical structure distribution of model molecules and the aggregation models, which enabled us to directly compare them with experimental X-ray diffraction (XRD) pattern of the real asphaltene.